Basic information
- CAS
3586-58-1- Standard SMILES
C=C(CC)C(=O)O- InChIKey
WROUWQQRXUBECT-UHFFFAOYSA-N- Molecular formula
- C5H8O2
- Average molar mass
- 100.12 g/mol
- Monoisotopic mass
- 100.05242949
Overview
2-ethylacrylic acid is an alpha,beta-unsaturated monocarboxylic acid that is acrylic acid in which the hydrogen at position 2 is substituted by an ethyl group. It has a role as a mammalian metabolite. It is functionally related to an acrylic acid. It is a conjugate acid of a 2-ethylacrylate.
Names & identifiers
- Preferred name
- 2-Ethylacrylic acid
- IUPAC
- 2-methylidenebutanoic acid
- English name
- 2-ETHYLACRYLIC ACID 98
- Molecular formula
- C5H8O2
- Molecular weight
- 100.12
Names & synonyms
2-Ethylacrylic acid3586-58-12-methylidenebutanoic acidEthacrylic acid2-Ethylpropenoic acidalpha-methylene-butanoic acidDTXSID10189411CHEBI:84978RefChem:471894DTXCID40111902632-227-12-METHYLENEBUTANOIC ACID
Show more names
2-Methylenebutyric acid2-Methylenebutanoicacid2-ETHYLACRYLIC ACID 982-Methylene-butanoicacidButanoic acid, 2-Methylene-2-Ethylacrylic acid contains 150 ppm BHT as inhibitor, 98%
2-ethyl acrylic acidEthacrylate2-ethyl-2-propenoic acid2-EthylacrylicacidMFCD034267452-Methylene-butanoic acidCH2=C(C2H5)COOHSCHEMBL17865
Database identifiers
- CAS
3586-58-1- PubChem CID
- 19166
- DTXSID
DTXSID10189411- ChEBI
CHEBI:84978- EC Number
- 632-227-1
- Nikkaji
Properties
Computed structural properties
- XLogP
- 1.2
- Topological polar surface area
- 37.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 2
- Heavy atoms
- 7
- Formal charge
- 0
- Complexity
- 94.3
Experimental & physicochemical properties
LipidsFatty Acyls [FA] -> Fatty Acids and Conjugates [FA01] -> Branched fatty acids [FA0102]
SpringerMaterials PropertiesBoiling point
Physical DescriptionSolid
Collision Cross Section121.79 Ų [M+Na]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]
Physicochemical properties
- Melting point
- -16 °C · -16°C
- Boiling point
- 176 °C · 176 °C (lit.)
- Density
- 0.986 g/mL · 0.986 g/mL at 25 °C (lit.)
- refractive index
- 20 · n20/D 1.437(lit.)
- Flash point
- 182 °F · 182 °F
- pka
- 4.55 · 4.55±0.11(Predicted)
- InChI
- 1S/C5H8O2/c1-3-4(2)5(6)7/h2-3H2,1H3,(H,6,7)
- InChIKey
- WROUWQQRXUBECT-UHFFFAOYSA-N
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Danger
H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]
P260, P264, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P363, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 40 reports by companies from 1 notifications to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesSkin Corr. 1B (100%)
Safety data
- PPE
- Faceshields, Gloves, Goggles, type ABEK (EN14387) respirator filter
- wgk
- 3
- ridadr
- UN 3265 8/PG 2
- risk_code
- 34
- Signal word
- Danger
- Symbol(GHS)
- GHS05
- hazard_code
- C
- safety_code
- 26-36/37/39-45
- Storage Class
- 8A - Combustible corrosive hazardous materials
- Hazard statements
- H314
- Hazard Classifications
- Eye Dam. 1Skin Corr. 1B
- Precautionary statements
- P280-P305+P351+P338-P310
Chemistry & industry
Pharmacology
Cellular LocationsExtracellular
Metabolite PathwaysRetinol Metabolism
Upstream & downstream products
Upstream raw materials
Downstream products
Related reactions
5 records
Compound notes
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